GENERAL INFO

Title: 000190510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 F 2 N 5 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1261.66447560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7852 -6.5123 -1.1864 6.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0429 -125.4797 -118.1984 -2.6706 -0.6653 -0.9828

JOB |

Energies

Energy Value Units
SCF Done: -1261.66447894 Eh
Zero-point correction 0.275462 Eh
Thermal correction to Energy 0.295892 Eh
Thermal correction to Enthalpy 0.296836 Eh
Thermal correction to Gibbs Free Energy 0.223344 Eh
Sum of electronic and zero-point Energies -1261.389017 Eh
Sum of electronic and thermal Energies -1261.368587 Eh
Sum of electronic and thermal Enthalpies -1261.367643 Eh
Sum of electronic and thermal Free Energies -1261.441135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4291 -6.4916 -0.5006 6.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7273 -122.2883 -118.0023 -5.2933 -0.8386 0.3164

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